butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C14H15BrO3 — CID 78915211

IUPACbutyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCOC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C14H15BrO3/c1-3-4-7-17-14(16)13-9(2)11-8-10(15)5-6-12(11)18-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIGQYXXUJEYHMCQ-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.46
Rot. Bonds4

About butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 78915211) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID78915211
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Namebutyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCOC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C14H15BrO3/c1-3-4-7-17-14(16)13-9(2)11-8-10(15)5-6-12(11)18-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIGQYXXUJEYHMCQ-UHFFFAOYSA-N
XLogP4.46
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 39903155
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3914686
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350

Frequently Asked Questions

What is the IUPAC name of butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 78915211) is butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is CCCCOC(=O)c1oc2ccc(Br)cc2c1C.
What is the InChIKey of butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IGQYXXUJEYHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-3-4-7-17-14(16)13-9(2)11-8-10(15)5-6-12(11)18-13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 78915211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).